4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile

C17H23FN2O2 — CID 124618731

IUPAC4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile
SMILESCCO[C@H]1C[C@@](CO)(NCc2ccc(C#N)cc2F)C1(C)C
InChIInChI=1S/C17H23FN2O2/c1-4-22-15-8-17(11-21,16(15,2)3)20-10-13-6-5-12(9-19)7-14(13)18/h5-7,15,20-21H,4,8,10-11H2,1-3H3/t15-,17-/m0/s1
InChIKeyIZFTVVCVCSFWQG-RDJZCZTQSA-N
MW306.38 g/mol
LogP2.35
Rot. Bonds6

About 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile

4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile (PubChem CID 124618731) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile
PubChem CID124618731
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile
SMILESCCO[C@H]1C[C@@](CO)(NCc2ccc(C#N)cc2F)C1(C)C
InChIInChI=1S/C17H23FN2O2/c1-4-22-15-8-17(11-21,16(15,2)3)20-10-13-6-5-12(9-19)7-14(13)18/h5-7,15,20-21H,4,8,10-11H2,1-3H3/t15-,17-/m0/s1
InChIKeyIZFTVVCVCSFWQG-RDJZCZTQSA-N
XLogP2.35
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile (CID 124618731) is 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile is CCO[C@H]1C[C@@](CO)(NCc2ccc(C#N)cc2F)C1(C)C.
What is the InChIKey of 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile?
The InChIKey is IZFTVVCVCSFWQG-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-4-22-15-8-17(11-21,16(15,2)3)20-10-13-6-5-12(9-19)7-14(13)18/h5-7,15,20-21H,4,8,10-11H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile?
4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile has a molecular weight of 306.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 124618731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).